MolNFT v1 · #81947 · protein

Crystal structure of staphylococcus aureus biotin protein ligase in complex with inhibitor 0364

3V7S · Biotin ligase: “Crystal structure of staphylococcus aureus biotin protein ligase in complex with inhibitor 0364”. X-ray diffraction, 1 ligand (36F), 3 pockets (best druggability 0.69). MolNFT v1 #81947 on GenesisL1: 3D structure…

PDB: 3V7S
Type: protein
Length: 322 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Biotin ligase
UniProt: C8N5A9
Ligands: 36F
Pockets: 3 · best druggability 0.69

Structure

x-ray diffraction · 1 distinct chain · 33% helix, 32% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Biotin ligase	protein	322	33% helix, 32% strand	C8N5A9

Ligands and binding sites

36F · 5-methyl-3-[4-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-1,3-benzoxazol-2(3H)-one · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	322	0.69	0.83	47	36F
2	98	0.42	0.77	15	empty
3	65	0.33	0.75	13	empty

Compared structures

3V7S · Crystal structure of Staphylococcus aureus biotin protein ligase in complex with… · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt C8N5A9
Elsewhere: RCSB PDB 3V7S · PDBe 3V7S · UniProt C8N5A9

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